#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012174.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012174 loop_ _publ_author_name 'Vasiliev, Alexander D.' 'Astachov, Alexander M.' 'Golubtsova, Oksana A.' 'Pekhotin, Konstantin V.' 'Rogozin, Mark V.' 'Kruglyakova, Ludmila A.' 'Stepanov, Rudolf S.' _publ_section_title ; 5-Nitro-2-nitromethyl-2H-1,2,3,4-tetrazole ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1101 _journal_page_last 1102 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C2 H2 N6 O4' _chemical_formula_sum 'C2 H2 N6 O4' _chemical_formula_weight 174.10 _chemical_name_systematic ; 5-Nitro-2-nitromethyl-2H-1,2,3,4-tetrazole ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 118.04(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.213(3) _cell_length_b 7.7610(10) _cell_length_c 10.180(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28 _cell_measurement_theta_min 20 _cell_volume 642.5(3) _computing_cell_refinement 'KM-4 Software' _computing_data_collection 'KM-4 Software (Kuma Diffraction, 1991)' _computing_data_reduction 'DATARED in KM-4 Software' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1995)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .891 _diffrn_measured_fraction_theta_max .891 _diffrn_measurement_device_type 'Kuma KM-4 four-circle diffractometer' _diffrn_measurement_method 'profile measured \q/2\q' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents .023 _diffrn_reflns_av_sigmaI/netI .017 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1254 _diffrn_reflns_theta_full 69.92 _diffrn_reflns_theta_max 69.92 _diffrn_reflns_theta_min 5.44 _diffrn_standards_decay_% none _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.516 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.800 _exptl_crystal_density_method 'not measured' _exptl_crystal_description lump _exptl_crystal_F_000 352 _exptl_crystal_size_max .27 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .24 _refine_diff_density_max .20 _refine_diff_density_min -.26 _refine_ls_extinction_coef .0097(16) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 118 _refine_ls_number_reflns 1177 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all .047 _refine_ls_R_factor_gt .038 _refine_ls_shift/su_max .002 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.0898P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .108 _reflns_number_gt 978 _reflns_number_total 1177 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file av1078.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M P21/c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2012174 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_type_symbol N2 .78114(16) .06306(16) .14153(14) .0380(3) Uani d 1 N N1 .68669(16) -.04660(17) .16623(14) .0401(3) Uani d 1 N C5 .79818(19) -.12610(19) .28404(17) .0396(4) Uani d 1 C N4 .95226(16) -.07072(18) .33079(16) .0461(4) Uani d 1 N N3 .94009(16) .05169(17) .23875(16) .0446(4) Uani d 1 N N6 .75872(19) -.26157(17) .35885(16) .0487(4) Uani d 1 N O1 .61480(17) -.30129(18) .30911(16) .0617(4) Uani d 1 O O2 .87374(19) -.3256(2) .46669(17) .0715(5) Uani d 1 O C7 .7208(2) .1880(2) .02458(18) .0441(4) Uani d 1 C H1 .803(2) .206(3) -.009(2) .054(5) Uiso d 1 H H2 .615(3) .156(3) -.052(3) .068(6) Uiso d 1 H N8 .69709(16) .35816(18) .08235(16) .0474(4) Uani d 1 N O3 .7142(2) .36613(18) .20688(17) .0666(4) Uani d 1 O O4 .66258(18) .47800(19) -.00477(18) .0713(5) Uani d 1 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N2 .0288(7) .0396(7) .0376(6) -.0011(5) .0089(5) -.0008(5) N1 .0311(7) .0424(7) .0414(7) -.0015(5) .0125(5) .0007(5) C5 .0354(9) .0369(8) .0421(8) .0026(6) .0146(6) -.0017(6) N4 .0317(8) .0453(7) .0502(8) .0033(5) .0102(6) .0033(6) N3 .0291(7) .0464(8) .0477(7) -.0002(5) .0093(6) .0009(6) N6 .0532(10) .0403(7) .0522(8) .0036(6) .0244(7) .0031(6) O1 .0534(9) .0543(8) .0789(9) -.0096(6) .0324(7) .0009(6) O2 .0679(10) .0717(9) .0657(8) .0097(7) .0236(8) .0290(7) C7 .0367(9) .0489(9) .0377(8) -.0044(7) .0100(7) .0035(6) N8 .0320(8) .0482(8) .0577(9) .0033(5) .0175(6) .0101(6) O3 .0801(11) .0589(9) .0695(9) .0124(7) .0423(8) .0004(7) O4 .0572(9) .0594(9) .0924(11) .0143(6) .0311(8) .0356(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 N2 N3 114.10(12) N1 N2 C7 124.16(13) N3 N2 C7 121.71(13) C5 N1 N2 100.04(13) N1 C5 N4 114.73(15) N1 C5 N6 122.91(15) N4 C5 N6 122.36(14) N3 N4 C5 105.10(13) N4 N3 N2 106.03(13) O1 N6 O2 126.07(16) O1 N6 C5 117.48(14) O2 N6 C5 116.45(15) N2 C7 N8 109.95(13) N2 C7 H1 109.1(12) N8 C7 H1 106.8(12) N2 C7 H2 110.8(13) N8 C7 H2 105.5(14) H1 C7 H2 114.6(18) O3 N8 O4 125.95(16) O3 N8 C7 119.10(13) O4 N8 C7 114.95(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N2 N1 1.3230(19) N2 N3 1.330(2) N2 C7 1.430(2) N1 C5 1.310(2) C5 N4 1.338(2) C5 N6 1.441(2) N4 N3 1.302(2) N6 O1 1.216(2) N6 O2 1.217(2) C7 N8 1.503(2) C7 H1 .97(2) C7 H2 .95(2) N8 O3 1.203(2) N8 O4 1.2196(18) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion N3 N2 N1 C5 -.34(16) C7 N2 N1 C5 -178.42(14) N2 N1 C5 N4 .06(17) N2 N1 C5 N6 179.50(13) N1 C5 N4 N3 .24(18) N6 C5 N4 N3 -179.21(14) C5 N4 N3 N2 -.42(16) N1 N2 N3 N4 .51(17) C7 N2 N3 N4 178.64(14) N1 C5 N6 O1 -.4(2) N4 C5 N6 O1 179.01(14) N1 C5 N6 O2 179.66(16) N4 C5 N6 O2 -.9(2) N1 N2 C7 N8 95.14(17) N3 N2 C7 N8 -82.79(18) N2 C7 N8 O3 -6.9(2) N2 C7 N8 O4 172.56(14)